2-{5-[(4-chloro-3-methyl-1H-pyrazol-1-yl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 506550
• 分子式: C12H18ClN5OS
• 平均质量: 315.82222
• 单一同位素质量: 315.0920589
• SMILES: c1(nc(nn1CCO)CCSC)Cn1nc(c(c1)Cl)C
• Canonical SMILES: OCCn1nc(nc1Cn1cc(c(n1)C)Cl)CCSC
• InChI: InChI=1S/C12H18ClN5OS/c1-9-10(13)7-17(15-9)8-12-14-11(3-6-20-2)16-18(12)4-5-19/h7,19H,3-6,8H2,1-2H3
• InChIKey: NHBUMKWUIVASSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-chloro-3-methyl-1H-pyrazol-1-yl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{5-[(4-chloro-3-methyl-1H-pyrazol-1-yl)methyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.386285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4647951
• LogD (pH = 7.4): 1.4650416
• Log P: 1.4650449
• 摩尔折射率: 104.3727 cm^3
• 极化性: 30.889463 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.68
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 7